3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide

C25H29ClN4O3S — CID 3950200

About 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide

3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide (PubChem CID 3950200) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
• PubChem CID: 3950200
• Molecular Formula: C25H29ClN4O3S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.16
• IUPAC Name: 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
• SMILES: COc1ccc(CCN(C)C(=O)c2cccc(CSc3nc(Cl)cc(N(C)C)n3)c2)cc1OC
• InChI: InChI=1S/C25H29ClN4O3S/c1-29(2)23-15-22(26)27-25(28-23)34-16-18-7-6-8-19(13-18)24(31)30(3)12-11-17-9-10-20(32-4)21(14-17)33-5/h6-10,13-15H,11-12,16H2,1-5H3
• InChIKey: WSANPORPLZQVNT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

The IUPAC name of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide (CID 3950200) is 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide.

What is the SMILES notation for 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

The canonical SMILES for 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide is COc1ccc(CCN(C)C(=O)c2cccc(CSc3nc(Cl)cc(N(C)C)n3)c2)cc1OC.

What is the InChIKey of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

The InChIKey is WSANPORPLZQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-29(2)23-15-22(26)27-25(28-23)34-16-18-7-6-8-19(13-18)24(31)30(3)12-11-17-9-10-20(32-4)21(14-17)33-5/h6-10,13-15H,11-12,16H2,1-5H3.

What are the key properties of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide has a molecular weight of 501.05 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 3950200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).